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Title: A THEORETICAL-STUDY OF THE DIMERIZATION OF PHOSPHAETHYNE (HCP) - HEAD-TO-TAIL VERSUS HEAD-TO-HEAD CYCLOADDITION
Authors: Nguyen, Minh Tho ×
LANDUYT, L
VANQUICKENBORNE, LG #
Issue Date: 1993
Publisher: AMER CHEMICAL SOC
Series Title: Journal of Organic Chemistry vol:58 issue:10 pages:2817-2821
Abstract: Ab initio molecular orbital calculations (at the MP4/6-31G(d,p) level using MP2/6-31G(d,p) geometries and ZPE corrections) on the cycloaddition of the model HC=P + HC=P system suggest that the head-to-head dimerization of phosphaalkyne giving 1,4-diphosphacyclobutadiene is inherently favored over the head-to-tail approach yielding 1,3-diphosphacyclobutadiene (by 37 kJ/mol); thus the experimental observation of the latter can be understood by a steric effect of the bulky substituents employed or a catalytic effect of metal fragments. Both dimers undergo, however, further reactions giving the most stable structure, diphosphabicyclo[1.1.0]butane. The latter molecule, also trapped by metal fragments, is likely to be an intermediate of the thermal tetramerization of HCP, leading to tetraphosphacubane.
ISSN: 0022-3263
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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